1-phenyl-4-phenylsulfanylbutane-1,3-dione

C16H14O2S — CID 14288880

IUPAC1-phenyl-4-phenylsulfanylbutane-1,3-dione
SMILESO=C(CSc1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C16H14O2S/c17-14(12-19-15-9-5-2-6-10-15)11-16(18)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyCBPDOCHVTVOUBE-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.62
Rot. Bonds6

About 1-phenyl-4-phenylsulfanylbutane-1,3-dione

1-phenyl-4-phenylsulfanylbutane-1,3-dione (PubChem CID 14288880) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-phenyl-4-phenylsulfanylbutane-1,3-dione.

Molecular Properties

Compound Name1-phenyl-4-phenylsulfanylbutane-1,3-dione
PubChem CID14288880
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name1-phenyl-4-phenylsulfanylbutane-1,3-dione
SMILESO=C(CSc1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C16H14O2S/c17-14(12-19-15-9-5-2-6-10-15)11-16(18)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyCBPDOCHVTVOUBE-UHFFFAOYSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
CID 20510696
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenylsulfanylhexadecan-2-one
CID 67669348
3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
CID 57122360
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
2-phenylsulfanylacetohydrazide
CID 7037418
1-phenylsulfanyl-4-thiophen-2-ylbutan-2-one
CID 65142383
erbium;1-phenylbutane-1,3-dione
CID 175058632
1,8-diphenyloctane-1,3,8-trione
CID 140639735

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-phenylsulfanylbutane-1,3-dione?
The IUPAC name of 1-phenyl-4-phenylsulfanylbutane-1,3-dione (CID 14288880) is 1-phenyl-4-phenylsulfanylbutane-1,3-dione.
What is the SMILES notation for 1-phenyl-4-phenylsulfanylbutane-1,3-dione?
The canonical SMILES for 1-phenyl-4-phenylsulfanylbutane-1,3-dione is O=C(CSc1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-4-phenylsulfanylbutane-1,3-dione?
The InChIKey is CBPDOCHVTVOUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c17-14(12-19-15-9-5-2-6-10-15)11-16(18)13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 1-phenyl-4-phenylsulfanylbutane-1,3-dione?
1-phenyl-4-phenylsulfanylbutane-1,3-dione has a molecular weight of 270.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-phenylsulfanylbutane-1,3-dione is sourced from PubChem (CID 14288880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).